N-(2,3-dimethylphenyl)-N'-[2-(2-ethoxyphenyl)ethyl]propanediamide

• ChemBase编号: 747449
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCNC(=O)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C21H26N2O3/c1-4-26-19-11-6-5-9-17(19)12-13-22-20(24)14-21(25)23-18-10-7-8-15(2)16(18)3/h5-11H,4,12-14H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: MPOTVMOAYDANJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-N'-[2-(2-ethoxyphenyl)ethyl]propanediamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-N'-[2-(2-ethoxyphenyl)ethyl]propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-[2-(2-ethoxyphenyl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.190162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7590318
• LogD (pH = 7.4): 3.759031
• Log P: 3.7590318
• 摩尔折射率: 104.6458 cm^3
• 极化性: 39.421543 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.39
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8